Grand Master is running on host hummel rank # 1 is running on host hummel rank # 2 is running on host hummel rank # 3 is running on host hummel rank # 4 is running on host hummel rank # 5 is running on host hummel ****************************************************** * Firefly version 8.0.1, build number 8540 * * Compiled on Wednesday, 01-01-2014, 12:52:07 * *Code development and Intel/AMD specific optimization* * Copyright (c) 1994, 2014 by Alex A. Granovsky, * * Firefly Project, Moscow, Russia. * * Some parts of this program include code due to * * work of Jim Kress, Peter Burger, and Robert Ponec. * ****************************************************** * Firefly Project homepage: * * http://classic.chem.msu.su/gran/firefly/index.html * * e-mail: * * gran@classic.chem.msu.su * *This program is not a free software and is provided * *exclusively to its registered users under the terms * * of Firefly package license agreement * * Unauthorized use of Firefly is strongly prohibited * * This program may not be redistributed without * * the specific, written permission of its developers.* ****************************************************** ****************************************************** * PARTIALLY BASED ON US GAMESS VERSION 6 JUN 1999, * * US GAMESS VERSIONS 6 SEP 2001 AND 12 DEC 2003 * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * ****************************************************** Core i7 / Linux Firefly version running under Linux. Running on Intel CPU: Brand ID 0, Family 6, Model 44, Stepping 2 CPU Brand String : Intel(R) Core(TM) i7 CPU X 980 @ 3.33GHz CPU Features : CMOV, MMX, SSE, SSE2, SSE3, SSSE3, SSE4.1, SSE4.2, HTT, MWAIT, EM64T Data cache size : L1 32 KB, L2 256 KB, L3 12288 KB max # of cores/package : 16 max # of threads/package : 32 max cache sharing level : 32 actual # of cores/package : 6 actual # of threads/package : 12 actual # of threads/core : 2 Operating System successfully passed SSE support test. PARALLEL VERSION (MPICH2) RUNNING USING 6 PROCESSES (NODES) EXECUTION OF FIREFLY BEGUN 23:07:09 2-JAN-2014 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $contrl coord=cart dfttyp=blyp runtyp=optimize $end INPUT CARD> $basis gbasis=n31 ngauss=6 ndfunc=1 npfunc=1 $end INPUT CARD> $scf nconv=7 diis=.t. soscf=.f. dirscf=.t. $end INPUT CARD> $DATA INPUT CARD> C3N6H6O6 INPUT CARD>C1 INPUT CARD>O 8.0 0.0 0.0 0.0 INPUT CARD>H 1.0 1.0 0.0 0.0 INPUT CARD>H 1.0 0.0 1.0 0.0 INPUT CARD> $END INPUT CARD> 20000000 WORDS OF MEMORY AVAILABLE This job is executing on 1 unique host(s) Minimum number of processes per host is: 6 Maximum number of processes per host is: 6 Warning: HTT is enabled, bitmask of physically unique cores is 0x00000FC0 SMT aware parts of program will use 2 threads. Creating thread pool to serve up to 128 threads. Activating Call64 option. Using 64-bit DGEMM by default. Loading P2P interface library... loaded successfully (version 2.1). Initializing global P2P interface... topology done. WARNING: COORD=CART FORCES EXETYP=CHECK CHECK SHOWS $BASIS GROUP SYNTAX IS OK BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=POPLE NDFUNC= 1 NFFUNC= 0 DIFFSP= F NPFUNC= 1 DIFFS= F RUN TITLE --------- C3N6H6O6 THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 0.895 IYY= 1.008 IZZ= 1.903 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z O 8.0 0.0000000000 -0.1495449473 0.0000000000 H 1.0 1.3362380605 1.1866931132 0.0000000000 H 1.0 -1.3362380605 1.1866931132 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O H H 1 O 0.0000000 1.0000000 * 1.0000000 * 2 H 1.0000000 * 0.0000000 1.4142136 * 3 H 1.0000000 * 1.4142136 * 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS O 1 S 1 5484.671660 0.831724 ( 0.001831) 1 S 2 825.234946 1.530816 ( 0.013950) 1 S 3 188.046958 2.477149 ( 0.068445) 1 S 4 52.964500 3.256281 ( 0.232714) 1 S 5 16.897570 2.792893 ( 0.470193) 1 S 6 5.799635 0.954938 ( 0.358521) 2 L 7 15.539616 -0.617934 ( -0.110778) 3.116944 ( 0.070874) 2 L 8 3.599934 -0.275721 ( -0.148026) 2.401438 ( 0.339753) 2 L 9 1.013762 0.814208 ( 1.130767) 1.054360 ( 0.727159) 3 L 10 0.270006 0.266956 ( 1.000000) 0.277432 ( 1.000000) 4 D 11 0.800000 1.113825 ( 1.000000) H 5 S 12 18.731137 0.214935 ( 0.033495) 5 S 13 2.825394 0.364571 ( 0.234727) 5 S 14 0.640122 0.415051 ( 0.813757) 6 S 15 0.161278 0.181381 ( 1.000000) 7 P 16 1.100000 1.605761 ( 1.000000) H 8 S 17 18.731137 0.214935 ( 0.033495) 8 S 18 2.825394 0.364571 ( 0.234727) 8 S 19 0.640122 0.415051 ( 0.813757) 9 S 20 0.161278 0.181381 ( 1.000000) 10 P 21 1.100000 1.605761 ( 1.000000) TOTAL NUMBER OF SHELLS = 10 TOTAL NUMBER OF BASIS FUNCTIONS = 25 NUMBER OF ELECTRONS = 10 CHARGE OF MOLECULE = 0 STATE MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5 NUMBER OF OCCUPIED ORBITALS (BETA ) = 5 TOTAL NUMBER OF ATOMS = 3 THE NUCLEAR REPULSION ENERGY IS 8.8410208092 CHECK SHOWS $MASS GROUP INPUT IS NOT PRESENT CHECK SHOWS $EFIELD GROUP INPUT IS NOT PRESENT $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=CHECK MPLEVL= 0 LOCAL =NONE UNITS =ANGS MULT = 1 ICHARG= 0 MAXIT = 30 NPRINT= 7 IREST = 0 COORD =CART ECP =NONE NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 NZVAR = 0 NOSYM = 0 INTTYP=POPLE GEOM =INPUT PLTORB= F MOLPLT= F RPAC = F AIMPAC= 0 FRIEND= CITYP =NONE DFTTYP=BLYP $SYSTEM OPTIONS --------------- KDIAG = 0 MEMORY= 20000000 TIMLIM= 172800.0 SEC. COREFL= F PTIME = F XDR = F BALTYP=NXTVAL CBASE = 09001000 FBASE = 00401030 CHECK SHOWS $STATPT GROUP INPUT IS NOT PRESENT CHECK SHOWS $SCRF GROUP INPUT IS NOT PRESENT CHECK SHOWS $PCM GROUP INPUT IS NOT PRESENT CHECK SHOWS $GRID GROUP INPUT IS NOT PRESENT CHECK SHOWS $PDC GROUP INPUT IS NOT PRESENT CHECK SHOWS $CUBE GROUP INPUT IS NOT PRESENT CHECK SHOWS $ELDENS GROUP INPUT IS NOT PRESENT CHECK SHOWS $ELFLDG GROUP INPUT IS NOT PRESENT CHECK SHOWS $ELMOM GROUP INPUT IS NOT PRESENT CHECK SHOWS $ELPOT GROUP INPUT IS NOT PRESENT ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 CHECK SHOWS $PPA GROUP INPUT IS NOT PRESENT CHECK SHOWS $NUMINT GROUP INPUT IS NOT PRESENT CHECK SHOWS $DFT GROUP INPUT IS NOT PRESENT ---------------- ------------------------------------ DFT CODE OPTIONS PROGRAM WRITTEN BY ALEX A. GRANOVSKY ---------------- ------------------------------------ NRAD = 63 LMAX = 29 ( 302 POINTS PER SHELL) ANGPRN = T RADPRN = T KAP = 5.000 LMIN = 7 ( 26 POINTS PER SHELL) CUTOFF = 1.0E-10 CUTAO = 1.0E-10 CUTWGT = 1.0E-20 CUTORB = 1.0E-15 CUTGG1 = 1.0E-13 CUTGG2 = 1.0E-13 CUTGG3 = 1.0E-13 CUTGG4 = 1.0E-30 B3LYP = NWCHEM O3LYP = DEFAULT HFX = 0.0000000000000000000E+00 CPT2 = 0.0000000000000000000E+00 SCS(S) = 1.0000000000000000000E+00 SCS(T) = 1.0000000000000000000E+00 CHECK SHOWS $SCF GROUP SYNTAX IS OK EXTRAPOLATION IN EFFECT DAMPING IN EFFECT LEVEL SHIFTING IN EFFECT DIIS IN EFFECT CHECK SHOWS $SCFMI GROUP INPUT IS NOT PRESENT CHECK SHOWS $INTGRL GROUP INPUT IS NOT PRESENT ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ATTENTION! AO INTEGRALS WILL BE PACKED. THRESHOLD FOR PACKING PKTHR = 0.10000000D-01 CHECK SHOWS $TRANS GROUP INPUT IS NOT PRESENT ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTTRF = 1.0E-09 MPTRAN = 0 DIRTRF = T AOINTS =DUP IREST = 0 ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 25 ..... DONE SETTING UP THE RUN ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.07 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 103.18%, TOTAL = 206.36% ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- CHECK SHOWS $STATPT GROUP INPUT IS NOT PRESENT OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN CARTESIAN COORDS IS H(I,I)= 0.3333 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 -0.0791357839 0.0000000000 H 1.0 0.7071067812 0.6279709973 0.0000000000 H 1.0 -0.7071067812 0.6279709973 0.0000000000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 204.81% CHECK SHOWS $GUESS GROUP INPUT IS NOT PRESENT ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F SYMDEN= F TOLZ = 0.0E+00 TOLE = 0.0E+00 INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 6305 WORDS. THIS CHECK RUN SHOWS THERE IS SUFFICIENT MEMORY FOR GUESS=HUCKEL. SINCE THIS IS A CHECK RUN WITH BOTH GUESS=HUCKEL AND PRTMO=.FALSE., THE ORBITALS WILL BE MADE BY GUESS=HCORE, IN THE INTEREST OF SPEED. IF YOU REALLY NEED TO SEE THE HUCKEL ORBITAL SYMMETRIES, YOU MUST SET PRTMO=.TRUE. DURING A CHECK RUN. CONDITION NUMBER OF OVERLAP MATRIX IS: 2.31473081E+00 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=A 3=A 4=A 5=A 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A ...... END OF INITIAL ORBITAL SELECTION ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.01 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 125.94%, TOTAL = 196.60% -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 196.12% -------------------------- R-BLYP SCF CALCULATION -------------------------- NUCLEAR ENERGY = 8.8410208092 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=T DEM=F SOSCF=F DENSITY CONV= 2.00E-07 MEMORY REQUIRED FOR SCF STEP= 114508 WORDS. XC FUNCTIONAL: BECKE 88 EXCHANGE, LYP 88 CORRELATION ...... END OF DFT CALCULATION ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 195.88% --------------------------------- properties for the R-BLYP density --------------------------------- --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 195.55% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 194.49% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 193.96% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 69141 WORDS. USING 1044661 WORDS OF MEMORY. SCHWARZ SCREENING SKIPPED 0 BLOCKS, COMPUTED 0 BLOCKS ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 191.02% NSERCH= 0 ENERGY= 0.0000000 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0000000 0.0000000 2 H 1.0 0.0000000 0.0000000 0.0000000 3 H 1.0 0.0000000 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0000000 RMS GRADIENT = 0.0000000 ***** EQUILIBRIUM GEOMETRY LOCATED ***** OVERALL TIMING STATISTICS: GLOBAL CPU TIME ELAPSED = 0.9 SECONDS ( 0.0 MIN) NODE 0 WALL CLOCK TIME = 0.1 SECONDS ( 0.0 MIN) JOB CPU UTILIZATION: TOTAL = 1119.61%, PER NODE AVERAGE = 185.75% 1044679 WORDS OF DYNAMIC MEMORY USED 4103107 BYTES OF HEAP MEMORY USED, 89399 BYTES REMAIN IN USE EXECUTION OF FIREFLY TERMINATED NORMALLY 23:07:09 2-JAN-2014